ID: ALA5080324

Max Phase: Preclinical

Molecular Formula: C27H22N2O5S

Molecular Weight: 486.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COC1=C(Cc2ccc(-c3cn(C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1

Standard InChI:  InChI=1S/C27H22N2O5S/c1-28-13-21(25(30)22(14-28)27(32)33)24-10-9-19(35-24)12-20-23(34-2)15-29(26(20)31)18-8-7-16-5-3-4-6-17(16)11-18/h3-11,13-14H,12,15H2,1-2H3,(H,32,33)

Standard InChI Key:  ZIPDAVWUASGEPT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 486.55

Molecular Weight (Monoisotopic): 486.1249

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 88.84

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 3.85

CX LogD: 0.46

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.51

References

1. Kanada R, Suzuki T, Murata T, Miyazaki M, Shimada T, Kuroha M, Minami M, Higuchi S, Tominaga Y, Naito H..  (2021)  4-Pyridone-3-carboxylic acid as a benzoic acid bioisostere: Design, synthesis, and evaluation of EP300/CBP histone acetyltransferase inhibitors.,  51  [PMID:34534674] [10.1016/j.bmcl.2021.128358]

Source

Source(1):

• Scientific Literature